Final Magnetic Moment0.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.647 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density1.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVPO5 + Li3PO4 |
Band Gap1.359 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 1> | 157.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 140.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 280.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 141.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 188.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 140.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 280.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 283.2 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 117.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 141.0 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 283.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 157.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 117.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 210.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 141.0 |
Al (mp-134) | <1 1 1> | <0 1 0> | 283.2 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 235.3 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 235.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 141.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 280.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 210.6 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 169.7 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 188.8 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 157.5 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 280.8 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 280.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 210.6 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 157.5 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 210.6 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 188.8 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 188.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 210.6 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 210.6 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 210.6 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 280.8 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 70.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 210.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 280.8 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 188.8 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | 157.5 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 280.8 |
MgF2 (mp-1249) | <1 0 1> | <0 1 1> | 235.3 |
ZnO (mp-2133) | <1 1 0> | <1 1 1> | 183.6 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 188.8 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 157.5 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 140.4 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 280.8 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 1> | 235.3 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 141.0 |
ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 188.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrPO4 (mp-764345) | 0.5923 | 0.022 | 3 |
Zn3(PO4)2 (mp-31005) | 0.5065 | 0.019 | 3 |
MnVO4 (mp-771856) | 0.5276 | 0.078 | 3 |
MgSiO3 (mp-557803) | 0.5820 | 0.031 | 3 |
MgSiO3 (mp-1020124) | 0.5840 | 0.028 | 3 |
Li2V(PO4)2 (mp-705365) | 0.4503 | 0.063 | 4 |
LiFe2(PO4)2 (mp-767222) | 0.4471 | 0.024 | 4 |
Li2Cr(PO4)2 (mp-540343) | 0.4445 | 0.099 | 4 |
Li2Mo(PO4)2 (mp-704197) | 0.4655 | 0.106 | 4 |
Li2Mo(PO4)2 (mp-540435) | 0.4680 | 0.069 | 4 |
CrO2 (mvc-11581) | 0.7328 | 0.166 | 2 |
VO2 (mp-777469) | 0.7414 | 0.038 | 2 |
VO2 (mvc-6918) | 0.7033 | 0.095 | 2 |
LiFeSO4F (mp-943492) | 0.5617 | 0.007 | 5 |
LiMnSO4F (mp-942702) | 0.5885 | 0.012 | 5 |
LiCoSO4F (mp-942701) | 0.5842 | 0.006 | 5 |
LiNiSO4F (mp-942700) | 0.5889 | 0.001 | 5 |
Li3MnV(PO4)3 (mp-772102) | 0.5788 | 0.145 | 5 |
LiVFeP2(HO5)2 (mp-767445) | 0.6103 | 0.020 | 6 |
LiMnVP2(HO5)2 (mp-766999) | 0.6231 | 0.039 | 6 |
LiVCrP2(HO5)2 (mp-765311) | 0.6132 | 0.013 | 6 |
LiVFeP2(HO5)2 (mp-765111) | 0.6205 | 0.237 | 6 |
LiVFeP2(HO5)2 (mp-765075) | 0.6304 | 0.240 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7367 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O |
Final Energy/Atom-6.6515 eV |
Corrected Energy-457.7085 eV
-457.7085 eV = -425.6981 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 6.7280 eV (MP Advanced Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)